(2S,3R)-2-{[2-(2-ethylphenoxy)ethyl]amino}-3-hydroxybutanamide

• ChemBase ID: 657435
• Molecular Formular: C14H22N2O3
• Molecular Mass: 266.33608
• Monoisotopic Mass: 266.16304257
• SMILES: [C@H](C(=O)N)(NCCOc1c(CC)cccc1)[C@H](O)C
• Canonical SMILES: CCc1ccccc1OCCN[C@H](C(=O)N)[C@H](O)C
• InChI: InChI=1S/C14H22N2O3/c1-3-11-6-4-5-7-12(11)19-9-8-16-13(10(2)17)14(15)18/h4-7,10,13,16-17H,3,8-9H2,1-2H3,(H2,15,18)/t10-,13+/m1/s1
• InChIKey: UDVYNAUTSRBSMC-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-{[2-(2-ethylphenoxy)ethyl]amino}-3-hydroxybutanamide
• IUPAC Traditional name: (2S,3R)-2-{[2-(2-ethylphenoxy)ethyl]amino}-3-hydroxybutanamide
• Synonyms: (2S,3R)-2-{[2-(2-ethylphenoxy)ethyl]amino}-3-hydroxybutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.667956
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1854763
• LogD (pH = 7.4): 0.51354456
• Log P: 1.0186312
• Molar Refractivity: 73.251 cm^3
• Polarizability: 29.018087 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.18
• LOG S: -2.15
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 8